! Pwscf input file created with ciftopw.py ! Compound: Pt3O4 &control calculation = 'bands' prefix = 'Pt3O4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2088033456084659 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 7 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 433.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 0.00980392 -0.00980392 0.00980392 1.0 0.01960784 -0.01960784 0.01960784 1.0 0.02941176 -0.02941176 0.02941176 1.0 0.03921569 -0.03921569 0.03921569 1.0 0.04901961 -0.04901961 0.04901961 1.0 0.05882353 -0.05882353 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